Gaussian 09 GINC-KIMIK2080 CBGUSER 000277084 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:10,8,9,11,12,6,5,7,14,13,3,4,1,2/CRV:9.3,10.3,12.1,14.1/rA:30OO1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s11;s1s2s7;s3s4s12;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25604.inp" -scrdir="/scratch/" chk=000277084.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 29 13 14 30 14 6 8 11 15 7 16 17 9 13 18 10 19 20 10 21 22 23 24 12 25 26 14 27 28 1.3791 0.9933 1.207 1.3807 0.9936 1.207 1.543 1.5416 1.5409 1.118 1.5392 1.1068 1.1094 1.5399 1.515 1.1218 1.534 1.1073 1.1057 1.5332 1.1065 1.1098 1.1073 1.1074 1.5315 1.1116 1.1084 1.4986 1.1131 1.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 6 6 6 8 8 11 5 5 5 7 7 16 6 6 6 9 9 13 5 5 5 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 12 12 25 11 11 11 14 14 27 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 8 11 15 11 15 15 7 16 17 16 17 17 9 13 18 13 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 14 27 28 27 28 28 2 7 7 4 12 12 113.0587 112.8553 110.114 109.4817 108.3279 111.4472 108.5794 108.8221 110.4952 110.1684 110.1018 109.9894 109.8332 106.1636 111.4843 108.8338 109.2756 108.9856 109.2495 108.9735 111.1219 109.928 110.1759 109.7628 109.7688 105.9532 110.4405 110.2011 109.8012 110.151 109.9796 106.1812 111.4052 109.8019 110.0211 109.5836 110.003 105.876 112.042 109.9666 110.3033 109.2172 109.9744 105.1024 111.0368 111.0649 110.8299 110.1008 108.6003 105.018 119.4651 109.4305 131.1044 119.46 109.3491 131.1865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 29 29 30 30 8 8 8 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 6 8 8 8 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 18 18 18 6 6 9 9 18 18 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 11 11 27 27 28 28 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 2 7 4 12 7 16 17 7 16 17 7 16 17 10 19 20 10 19 20 10 19 20 12 25 26 12 25 26 12 25 26 9 13 18 9 13 18 9 13 18 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 27 28 14 27 28 14 27 28 3 4 3 4 3 4 0.1854 -179.8617 -0.3097 179.0121 -56.8291 -178.57 64.6715 -179.6895 58.5696 -58.1889 61.7754 -59.9655 -176.724 56.9051 -64.805 178.7915 178.6043 56.8942 -59.5092 -61.545 176.7449 60.3414 -167.7717 -46.1094 69.3574 70.1631 -168.1746 -52.7078 -49.544 72.1183 -172.4149 56.9033 177.1451 -63.9598 178.7497 -61.0084 57.8867 -64.756 55.4858 174.3809 -55.9125 -177.8421 65.5373 -176.065 62.0055 -54.6152 64.9658 -56.9638 -173.5844 117.0636 -62.9909 -121.162 58.7835 -2.0206 177.9249 -56.6799 -178.2662 65.5885 65.1266 -56.4598 -172.6051 -178.803 59.6106 -56.5347 55.5765 177.2896 -66.7022 177.5356 -60.7512 55.2569 -65.7675 55.9456 171.9538 173.3965 -63.7346 52.6016 51.3053 174.1742 -69.4896 -63.5466 59.3223 175.6585 155.0246 -25.7602 31.6013 -149.1835 -82.874 96.3413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6109 LenP2D= 20548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.47D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00150 0.00292 0.00452 0.00475 0.00562 0.00575 0.01808 0.01892 0.01946 0.01971 0.03471 0.03528 0.03634 0.03703 0.03895 0.04038 0.04139 0.04545 0.04643 0.04724 0.04788 0.04797 0.04849 0.05285 0.05385 0.05522 0.05578 0.05971 0.06937 0.07945 0.08115 0.08151 0.08192 0.08493 0.08655 0.08846 0.09375 0.12069 0.12244 0.13228 0.13901 0.14491 0.15399 0.16017 0.16733 0.17794 0.20202 0.21269 0.22226 0.22881 0.24695 0.25063 0.26791 0.26989 0.27432 0.27509 0.28478 0.28790 0.28931 0.29103 0.30870 0.31054 0.31681 0.31877 0.32192 0.32372 0.32567 0.32621 0.32668 0.32794 0.32839 0.32892 0.32916 0.32957 0.32966 0.33394 0.33587 0.47561 0.48793 0.48917 0.49182 0.86438 1.01334 RFO step: Lambda=-2.07346934D-08. 1 2 3 0.00099268 0.00000134 0.00000000 0.00000117 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.65665 1.88388 2.36584 2.65751 1.88228 2.36230 2.92909 2.93188 2.92610 2.10495 2.94009 2.09306 2.09481 2.93964 2.86573 2.08969 2.92199 2.09888 2.09218 2.91873 2.09155 2.09277 2.09184 2.09694 2.91290 2.09158 2.09432 2.86612 2.08811 2.09679 1.90129 1.90247 1.92139 1.91608 1.88163 1.97375 1.88257 1.88558 1.95390 1.91373 1.91371 1.91521 1.89589 1.86940 1.92712 1.91567 1.90645 1.91912 1.90834 1.88662 1.95241 1.89682 1.92799 1.90881 1.90943 1.86626 1.93196 1.91951 1.89517 1.92350 1.92144 1.87109 1.95019 1.92004 1.90744 1.91233 1.90978 1.86192 1.98172 1.91046 1.91102 1.89524 1.91009 1.85068 1.96988 1.95961 1.92985 1.88320 1.86987 1.84490 2.12070 1.95693 2.20556 2.12310 1.93557 2.22444 0.00396 -3.13589 -0.01181 3.11778 -0.97244 -3.10235 1.13300 3.12703 0.99712 -1.05072 1.07695 -1.05296 -3.10080 0.95523 -1.15408 3.08678 3.10557 0.99627 -1.04606 -1.09358 3.08030 1.03797 -3.03515 -0.91426 1.10756 1.09476 -3.06754 -1.04572 -0.98753 1.13336 -3.12801 0.98963 3.10809 -1.10950 3.11869 -1.04603 1.01956 -1.12613 0.99233 3.05792 -0.97484 -3.10452 1.13627 -3.09125 1.06226 -0.98014 1.12316 -1.00652 -3.04891 2.03010 -1.10965 -2.12983 1.01361 -0.04773 3.09571 -0.96912 -3.09728 1.14714 1.13321 -0.99495 -3.03372 -3.11127 1.04377 -0.99501 0.97179 3.10437 -1.14311 3.09912 -1.05148 0.98422 -1.12368 1.00890 3.04461 2.94608 -1.20390 0.85188 0.81671 2.94991 -1.27749 -1.19611 0.93709 2.99288 2.98498 -0.16950 0.80944 -2.34504 -1.16987 1.95884 -0.00004 -0.00001 0.00000 -0.00006 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00008 0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00005 0.00007 0.00006 -0.00005 -0.00002 -0.00002 -0.00017 0.00005 0.00000 0.00016 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00005 0.00001 0.00022 0.00013 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00006 0.00002 0.00000 -0.00001 -0.00015 -0.00012 -0.00013 -0.00013 -0.00010 -0.00011 -0.00016 -0.00013 -0.00014 -0.00001 0.00003 0.00005 -0.00001 0.00003 0.00005 -0.00001 0.00002 0.00004 0.00003 0.00004 0.00005 0.00001 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00030 -0.00034 -0.00029 -0.00033 -0.00028 -0.00032 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00164 0.00150 0.00141 0.00167 0.00153 0.00144 0.00169 0.00155 0.00146 0.00202 0.00192 0.00225 0.00215 0.00219 0.00209 -0.00007 -0.00001 0.00000 -0.00011 -0.00001 0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00010 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00008 0.00014 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00004 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00006 0.00001 0.00002 0.00003 0.00000 0.00006 -0.00001 -0.00004 0.00004 0.00006 -0.00010 0.00004 0.00015 0.00006 0.00017 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00032 0.00030 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0.00227 2.65657 1.88386 2.36583 2.65736 1.88227 2.36231 2.92913 2.93179 2.92609 2.10495 2.94016 2.09306 2.09481 2.93963 2.86571 2.08969 2.92201 2.09888 2.09219 2.91868 2.09156 2.09276 2.09184 2.09695 2.91301 2.09158 2.09429 2.86606 2.08815 2.09676 1.90136 1.90259 1.92136 1.91605 1.88163 1.97378 1.88259 1.88558 1.95391 1.91372 1.91370 1.91522 1.89589 1.86940 1.92710 1.91565 1.90637 1.91920 1.90835 1.88665 1.95239 1.89686 1.92803 1.90884 1.90938 1.86623 1.93196 1.91952 1.89515 1.92350 1.92149 1.87105 1.95023 1.92000 1.90744 1.91234 1.90981 1.86188 1.98169 1.91040 1.91107 1.89529 1.91007 1.85069 1.96988 1.95938 1.92991 1.88321 1.87006 1.84488 2.12073 1.95692 2.20554 2.12313 1.93568 2.22431 0.00404 -3.13573 -0.01152 3.11807 -0.97248 -3.10240 1.13295 3.12698 0.99706 -1.05077 1.07693 -1.05299 -3.10083 0.95527 -1.15408 3.08676 3.10558 0.99623 -1.04611 -1.09354 3.08029 1.03795 -3.03498 -0.91408 1.10774 1.09496 -3.06733 -1.04551 -0.98738 1.13352 -3.12785 0.98960 3.10813 -1.10948 3.11866 -1.04599 1.01958 -1.12615 0.99239 3.05796 -0.97478 -3.10447 1.13638 -3.09120 1.06229 -0.98004 1.12312 -1.00657 -3.04891 2.02896 -1.11070 -2.13095 1.01257 -0.04878 3.09474 -0.96917 -3.09732 1.14715 1.13321 -0.99494 -3.03365 -3.11131 1.04372 -0.99499 0.97178 3.10434 -1.14316 3.09914 -1.05149 0.98419 -1.12369 1.00887 3.04455 2.94792 -1.20222 0.85344 0.81861 2.95166 -1.27587 -1.19424 0.93881 2.99447 2.98703 -0.16743 0.81177 -2.34268 -1.16762 1.96111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.009406 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.456821e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 29 13 14 30 14 6 8 11 15 7 16 17 9 13 18 10 19 20 10 21 22 23 24 12 25 26 14 27 28 1.4058 0.9969 1.2519 1.4063 0.9961 1.2501 1.55 1.5515 1.5484 1.1139 1.5558 1.1076 1.1085 1.5556 1.5165 1.1058 1.5462 1.1107 1.1071 1.5445 1.1068 1.1074 1.107 1.1097 1.5414 1.1068 1.1083 1.5167 1.105 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 6 6 6 8 8 11 5 5 5 7 7 16 6 6 6 9 9 13 5 5 5 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 5 5 5 12 12 25 11 11 11 14 14 27 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 29 30 8 11 15 11 15 15 7 16 17 16 17 17 9 13 18 13 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 12 25 26 25 26 26 14 27 28 27 28 28 2 7 7 4 12 12 108.9359 109.0035 110.0873 109.7831 107.8094 113.0874 107.8631 108.036 111.9501 109.6488 109.6475 109.7333 108.6266 107.1085 110.4159 109.7598 109.2314 109.9573 109.3398 108.0951 111.8648 108.6797 110.4657 109.3668 109.4025 106.9285 110.6929 109.9797 108.5855 110.2086 110.0904 107.2055 111.7379 110.0105 109.2882 109.5686 109.4225 106.68 113.5441 109.4615 109.4935 108.589 109.4403 106.036 112.866 112.2773 110.5723 107.8992 107.1359 105.7049 121.5072 112.1236 126.3692 121.6446 110.9002 127.4511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 29 29 30 30 8 8 8 11 11 11 15 15 15 6 6 6 11 11 11 15 15 15 6 6 6 8 8 8 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 18 18 18 6 6 9 9 18 18 5 5 5 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 5 25 25 25 26 26 26 11 11 27 27 28 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 2 7 4 12 7 16 17 7 16 17 7 16 17 10 19 20 10 19 20 10 19 20 12 25 26 12 25 26 12 25 26 9 13 18 9 13 18 9 13 18 10 21 22 10 21 22 10 21 22 1 2 1 2 1 2 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 27 28 14 27 28 14 27 28 3 4 3 4 3 0.2266 -179.6733 -0.6764 178.6354 -55.7168 -177.7515 64.916 179.1654 57.1307 -60.2017 61.7044 -60.3302 -177.6627 54.7305 -66.1237 176.8595 177.9362 57.082 -59.9348 -62.6575 176.4883 59.4715 -173.901 -52.3831 63.4584 62.7252 -175.7568 -59.9153 -56.5815 64.9365 -179.222 56.7017 178.0804 -63.5699 178.688 -59.9333 58.4165 -64.5224 56.8563 175.2061 -55.8542 -177.8757 65.1036 -177.1157 60.8627 -56.1579 64.3523 -57.6692 -174.6899 116.3159 -63.5781 -122.0303 58.0756 -2.7348 177.3711 -55.5266 -177.4608 65.7261 64.9279 -57.0063 -173.8194 -178.2624 59.8033 -57.0097 55.6794 177.8675 -65.4954 177.5667 -60.2452 56.3919 -64.3821 57.806 174.4431 168.7981 -68.9784 48.8094 46.7941 169.0177 -73.1946 -68.5321 53.6915 171.4793 171.0266 -9.7115 46.3773 -134.3607 -67.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,11,12,6,5,7,14,13,3,4,1,2/CRV:9.3,10.3,12.1,14.1/rA:30OO1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s11;s1s2s7;s3s4s12;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235248 0.000000 9.421472 9.144835 0.000000 8.407500 8.087165 2.236560 0.000000 4.689107 4.540891 4.877059 4.427789 0.000000 3.411966 3.101028 6.156723 5.262874 1.543019 0.000000 2.363709 2.481255 7.404615 6.716750 2.532387 1.539156 0.000000 5.313966 4.879116 5.226183 5.302488 1.541573 2.528509 2.951792 0.000000 3.449022 3.077030 7.645434 7.331317 2.977902 2.544860 1.539876 2.533888 0.000000 4.712385 4.509834 6.652349 6.747135 2.536518 2.961979 2.524075 1.534002 1.533199 0.000000 5.856750 5.502311 3.659946 2.934844 1.540852 2.518133 3.887864 2.547101 4.396801 3.907844 0.000000 7.103415 6.936314 2.350167 2.466775 2.547697 3.883973 5.070396 3.141631 5.400911 4.529625 1.531460 0.000000 1.379063 1.207034 8.634941 7.677861 3.857724 2.483907 1.515007 4.322211 2.486847 3.849487 5.001232 6.338647 0.000000 8.238043 7.968479 1.380671 1.206974 3.869830 4.993939 6.336224 4.526654 6.765035 5.975561 2.497807 1.498642 7.473757 0.000000 4.708120 5.066334 5.014792 4.700979 1.117991 2.171573 2.771188 2.173616 3.346282 2.780443 2.176164 2.705079 4.170032 4.080356 0.000000 3.337506 3.378035 6.294416 5.084628 2.187109 1.106767 2.181421 3.493893 3.503228 3.968191 2.749870 4.102641 2.735651 5.021173 2.506563 0.000000 3.865292 2.852596 6.336694 5.344611 2.188206 1.109368 2.181364 2.813298 2.831041 3.381653 2.746774 4.228233 2.689164 5.174657 3.098192 1.771788 0.000000 2.351108 3.320742 7.535657 6.929580 2.804932 2.183411 1.121764 3.367759 2.183700 2.806539 4.213246 5.190269 2.158404 6.502510 2.574550 2.503230 3.103995 0.000000 5.681826 4.793005 5.388772 5.380924 2.183170 2.810601 3.374101 1.107317 2.821895 2.174400 2.769819 3.520569 4.506463 4.699483 3.096140 3.820526 2.641338 4.061683 0.000000 6.297336 5.981269 4.627558 5.153290 2.185096 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,11,12,6,5,7,14,13,3,4,1,2/CRV:9.3,10.3,12.1,14.1/rA:30OO1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s11;s1s2s7;s3s4s12;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320208 0.000000 9.589489 9.278195 0.000000 8.455796 8.051267 2.320556 0.000000 4.781912 4.545435 4.992176 4.425669 0.000000 3.485039 3.098705 6.284898 5.256958 1.550006 0.000000 2.425259 2.473601 7.557332 6.739251 2.574099 1.555828 0.000000 5.412125 4.881490 5.394729 5.325099 1.551482 2.541944 2.989304 0.000000 3.534717 3.062414 7.821170 7.353163 3.010292 2.555186 1.555591 2.558406 0.000000 4.804059 4.503899 6.827712 6.785427 2.566091 2.973190 2.550180 1.546248 1.544524 0.000000 5.938934 5.507547 3.778882 2.914407 1.548425 2.534718 3.932243 2.586273 4.441045 3.956172 0.000000 7.250426 6.956486 2.408277 2.483716 2.584667 3.930972 5.154013 3.142044 5.450255 4.572710 1.541441 0.000000 1.405840 1.251947 8.791262 7.690242 3.900816 2.513089 1.516478 4.372644 2.515936 3.884888 5.047229 6.419904 0.000000 8.372400 8.024238 1.406295 1.250073 3.926675 5.064691 6.433212 4.596164 6.855085 6.063754 2.548191 1.516687 7.571614 0.000000 4.794095 5.075714 5.082179 4.709274 1.113893 2.167812 2.805047 2.169810 3.377195 2.807442 2.169427 2.786640 4.199756 4.130543 0.000000 3.397880 3.390832 6.382181 5.066275 2.187201 1.107600 2.193411 3.503885 3.516295 3.980955 2.747141 4.163412 2.756558 5.080172 2.497867 0.000000 3.926403 2.823151 6.501027 5.338708 2.187875 1.108528 2.179715 2.820135 2.815362 3.373988 2.772707 4.245108 2.714750 5.252500 3.090330 1.782697 0.000000 2.403205 3.318163 7.657292 6.960221 2.840425 2.185591 1.105815 3.387519 2.186788 2.821389 4.248097 5.297671 2.136407 6.596430 2.617042 2.509874 3.090503 0.000000 5.777534 4.783451 5.581391 5.380579 2.178190 2.817394 3.406245 1.110681 2.839959 2.182548 2.798086 3.470082 4.560133 4.755882 3.084706 3.824476 2.641525 4.074042 0.000000 6.389424 5.984447 4.810304 5.208165 2.198639 3.509404 3.991005 1.107134 3.510606 2.180373 2.847005 2.811970 5.428614 4.271782 2.506454 4.355102 3.838269 4.208928 1.781984 0.000000 3.492803 3.347220 8.807655 8.408343 4.013380 3.517436 2.195780 3.517151 1.106799 2.188972 5.494811 6.447044 2.771130 7.882091 4.197714 4.360748 3.825365 2.509924 3.848933 4.347269 0.000000 3.965163 2.776056 8.040242 7.466132 3.415612 2.819222 2.178173 2.844453 1.107445 2.187943 4.626485 5.722218 2.711709 7.043244 4.058842 3.823879 2.625855 3.089702 2.676761 3.848496 1.782295 0.000000 5.645884 5.149924 7.321423 7.495178 3.523020 3.974128 3.509304 2.188067 2.180869 1.106953 4.766018 5.219362 4.688548 6.693899 3.819069 5.025303 4.192779 3.830737 2.500464 2.517300 2.523971 2.506765 0.000000 4.862814 5.074530 6.926986 7.025233 2.851896 3.396512 2.831420 2.180765 2.180991 1.109652 4.289897 4.730067 4.228076 6.241068 2.639064 4.227934 4.066872 2.651441 3.095245 2.489467 2.498325 3.099294 1.778144 0.000000 5.821596 5.587969 4.044280 2.641839 2.182811 2.705672 4.170752 3.532028 5.008534 4.743556 1.106816 2.165366 5.097635 2.685983 2.528110 2.450249 3.023908 4.388754 3.787092 3.867198 6.023424 5.238143 5.656805 4.974367 0.000000 6.248510 5.396322 4.082955 3.045814 2.184302 2.797248 4.242228 2.831515 4.601100 4.250118 1.108266 2.177485 5.187329 2.867825 3.089975 3.126882 2.575857 4.799049 2.587966 3.198346 5.703101 4.517106 4.925571 4.823736 1.769462 0.000000 7.726110 7.253088 2.546681 3.224202 2.944436 4.370255 5.458644 2.922429 5.440313 4.373850 2.210973 1.104981 6.784040 2.133421 3.272102 4.833634 4.564476 5.682876 3.113964 2.324234 6.416960 5.631463 4.804086 4.624401 3.098844 2.509444 0.000000 7.225420 7.272070 2.695063 3.112074 2.766531 4.185477 5.214629 3.380873 5.564306 4.591215 2.192986 1.109575 6.562383 2.126777 2.509057 4.346667 4.746633 5.125390 4.004298 2.928713 6.459155 6.034768 5.287167 4.482176 2.601330 3.099927 1.765187 0.000000 0.996908 2.386868 10.409547 9.146553 5.641255 4.246032 3.286968 6.262911 4.289619 5.661125 6.713906 8.088262 1.969723 9.150963 5.729793 4.093444 4.510878 3.390920 6.522558 7.277441 4.180895 4.545526 6.441842 5.793515 6.543239 6.928988 8.573812 8.122442 0.000000 10.319084 9.984847 0.996060 2.389654 5.828450 7.029576 8.369055 6.316939 8.707390 7.773112 4.507029 3.274628 9.538007 1.970290 5.934634 7.031529 7.196117 8.482087 6.444909 5.779842 9.713778 8.890265 8.282524 7.889175 4.611773 4.723605 3.488096 3.580632 11.106209 0.000000 1.4368556 0.2470061 0.2229552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6081 LenP2D= 20441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.48D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.324415977693 -690.458639889947 -0.134223912254 -690.587892726466 -0.129252836519 -689.536282738544 1.051609987922 -690.595905217301 -1.059622478758 -690.717387882526 -0.121482665225 -690.720261867483 -0.002873984957 -690.720378690677 -0.000116823194 -690.720391119146 -0.000012428468 -690.720412399669 -0.000021280523 -690.720411458615 0.000000941054 -690.720412931021 -0.000001472406 -690.720412966979 -0.000000035958 -690.720412991979 -0.000000025000 -690.720412992412 -0.000000000433 -690.720412992445 -0.000000000033 -690.720412992458 -0.000000000012 -690.720412992 17 6.880253761346e+02 -3.422978261718e+03 1.140434421242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38366111e-01 -8.82642209e-01 4.94355965e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009619459 0.000176551 0.031605031 0.009373852 0.021640841 -0.067445492 -0.018327340 -0.025725579 -0.001446716 0.006001910 0.070423633 -0.002251562 -0.002854768 0.006663300 -0.003597810 -0.003431031 0.000665899 0.000116809 0.004772023 0.002064163 0.002111675 -0.002702847 -0.004357861 0.002564150 0.003446695 -0.004862578 -0.004440520 0.000579467 -0.009336385 -0.003418481 0.003359262 0.006083416 0.005445208 0.008383400 -0.006569524 -0.001596510 -0.011048312 -0.020194187 0.051685185 -0.006540842 -0.052113762 0.002987982 0.000008675 0.000978929 -0.003039243 -0.000459185 -0.000203976 0.001392435 0.000130355 -0.001825677 -0.000197656 0.001421180 0.003756900 -0.009915957 0.001038460 0.002415212 -0.001122703 -0.000261387 -0.001436212 0.000734263 0.000411801 0.000072403 0.000987099 -0.001168549 0.001214088 0.001317593 0.000406533 -0.000286177 -0.000261655 -0.000306675 0.000951149 0.001739410 -0.000637059 -0.002728357 0.000405531 0.000640307 -0.001839914 -0.000322534 -0.003288760 0.006629819 0.002102390 -0.000368789 0.003006060 -0.001930282 -0.000468668 0.000819173 -0.004772717 0.002270833 0.003918654 0.000565079 0.070423633 0.014505089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.732222406108 -690.732406189139 -0.000183783030 -690.732407394155 -0.000001205016 -690.732556434200 -0.000149040046 -690.732552284909 0.000004149291 -690.732557340992 -0.000005056083 -690.732557339182 0.000000001810 -690.732557421505 -0.000000082323 -690.732557422424 -0.000000000919 -690.732557422463 -0.000000000038 -690.732557422529 -0.000000000066 -690.732557422531 -0.000000000003 -690.732557423 12 6.874374828965e+02 -3.402587713943e+03 1.130602560173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812801 -18.811154 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13240 0.85934 0.95715 0.88741 1.09425 1.18364 1.15968 0.32366 0.42329 0.39401 1.13254 0.85915 0.97781 0.84658 1.18926 1.09191 1.09397 0.40894 0.36826 0.26726 1.13238 0.85936 0.95504 0.89105 0.98807 1.18729 1.26565 0.20556 0.41673 0.51723 1.13255 0.85916 0.97822 0.85292 1.30798 1.05267 1.01325 0.45362 0.20729 0.37147 1.17434 0.81410 0.72176 0.56167 0.85699 0.86056 0.89295 -0.00568 -0.01655 0.09239 1.17430 0.81415 0.72144 0.66386 0.84172 0.88865 0.92632 0.07743 0.16540 0.24627 1.17428 0.81407 0.72546 0.58753 0.85230 0.86150 0.92652 0.01508 0.01821 0.13491 1.17429 0.81422 0.72154 0.64279 0.88412 0.87919 0.89504 0.13224 0.12941 0.18559 1.17430 0.81424 0.72304 0.64345 0.89650 0.85575 0.90407 0.14616 0.10966 0.17953 1.17429 0.81422 0.72149 0.63478 0.85205 0.88967 0.91468 0.05503 0.15416 0.20090 1.17428 0.81419 0.72083 0.65905 0.84402 0.89595 0.92303 0.05571 0.13611 0.22537 1.17423 0.81418 0.72611 0.64068 0.85771 0.90286 0.93099 0.06791 0.16086 0.22390 1.17472 0.81376 0.81026 0.27816 0.82819 0.78399 0.79866 0.14639 0.16629 0.07545 1.17472 0.81391 0.81013 0.25139 0.85218 0.85588 0.70020 0.10006 0.08511 0.18867 0.51532 0.29281 0.51442 0.27102 0.51047 0.26123 0.51293 0.23794 0.51224 0.29047 0.51721 0.27010 0.51473 0.27277 0.51093 0.26485 0.51404 0.27914 0.51339 0.28913 0.51105 0.25674 0.51221 0.26871 0.50809 0.22822 0.50523 0.24460 0.47363 0.15087 0.47322 0.14984 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.414846 -0.235677 -0.418346 -0.229131 0.047476 -0.519539 -0.109885 -0.458439 -0.446691 -0.411283 -0.448545 -0.499416 0.124136 0.167749 0.191869 0.214557 0.228297 0.249131 0.197288 0.212695 0.212500 0.224217 0.206816 0.197477 0.232213 0.219080 0.263691 0.250172 0.375500 0.376939 0.00000 -1.80244966e-01 -8.92158394e-01 5.52051398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4581 -2.2676 1.4032 2.7057 -78.8072 -88.3055 -86.8237 3.5624 4.9161 3.6616 5.8382 -3.6601 -2.1782 3.5624 4.9161 3.6616 -46.1683 1.5859 -9.1029 36.8668 13.8819 29.6032 -20.9631 -1.1480 2.8046 12.3546 -3661.5201 -834.1248 -273.9394 91.1426 160.8305 111.3431 -31.0253 44.1504 -49.1423 -975.3560 -886.4335 -182.9595 71.3019 48.2887 -7.6215 0 -690.7325574 3.133E-9 2.21E-5 4.3405952,-2.7211585,-1.6194367,2.6485374,3.6549634,2.7222986 C01 [X(C10H16O4)] -0.180245 -0.8921584 0.5520514 @ -0.000029430 0.000025604 -0.000030891 -0.000007563 0.000002428 0.000003719 0.000047512 0.000032821 -0.000021743 0.000003965 -0.000002667 -0.000023148 -0.000005940 -0.000021019 -0.000012927 -0.000007863 0.000020598 -0.000000071 0.000023310 -0.000000437 0.000000070 0.000004123 0.000023020 0.000013942 -0.000015989 0.000001500 0.000017662 0.000028588 0.000015580 0.000017935 0.000029359 0.000013100 -0.000019453 -0.000037489 -0.000016196 0.000006013 0.000023455 0.000039456 0.000044578 -0.000075647 -0.000098760 -0.000030167 -0.000007976 0.000006823 0.000000578 -0.000014029 0.000005731 -0.000007293 -0.000001379 -0.000002332 -0.000002888 -0.000007853 0.000018218 0.000007381 0.000009214 -0.000011930 0.000002734 0.000008018 -0.000011506 0.000005644 0.000012739 0.000012392 0.000019683 0.000014797 0.000006166 0.000016663 0.000015591 0.000001574 0.000021675 0.000008517 0.000005610 0.000021140 -0.000006012 -0.000009535 -0.000012969 -0.000002188 -0.000019235 -0.000007548 0.000014253 -0.000018044 -0.000008547 0.000002360 -0.000005722 -0.000010666 -0.000019704 0.000026601 0.000016689 -0.000006740 -0.000039839 -0.000027794 184.10459999999995 AuxInfo=1/0/N:10,8,9,11,12,6,5,7,14,13,3,4,1,2/CRV:9.3,10.3,12.1,14.1/rA:30OO1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s11;s1s2s7;s3s4s12;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000277084 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:10,8,9,11,12,6,5,7,14,13,3,4,1,2/CRV:9.3,10.3,12.1,14.1/rA:30OO1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s11;s1s2s7;s3s4s12;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26341.inp" -scrdir="/scratch/" chk=000277084-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000919 0.000185 0.134276 0.030844 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.879495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.8150798575 172 400 172 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,11,12,6,5,7,14,13,3,4,1,2/CRV:9.3,10.3,12.1,14.1/rA:30OO1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s11;s1s2s7;s3s4s12;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320208 0.000000 9.589489 9.278196 0.000000 8.455796 8.051267 2.320556 0.000000 4.781912 4.545435 4.992176 4.425669 0.000000 3.485039 3.098705 6.284898 5.256958 1.550006 0.000000 2.425260 2.473602 7.557331 6.739251 2.574098 1.555828 0.000000 5.412126 4.881491 5.394729 5.325099 1.551482 2.541945 2.989304 0.000000 3.534717 3.062414 7.821170 7.353164 3.010293 2.555187 1.555592 2.558407 0.000000 4.804059 4.503899 6.827711 6.785427 2.566091 2.973190 2.550180 1.546248 1.544524 0.000000 5.938934 5.507547 3.778882 2.914407 1.548425 2.534718 3.932242 2.586273 4.441046 3.956171 0.000000 7.250426 6.956486 2.408277 2.483716 2.584667 3.930972 5.154013 3.142044 5.450255 4.572709 1.541442 0.000000 1.405840 1.251947 8.791262 7.690242 3.900815 2.513088 1.516478 4.372644 2.515935 3.884888 5.047228 6.419904 0.000000 8.372400 8.024239 1.406295 1.250073 3.926675 5.064691 6.433212 4.596163 6.855086 6.063753 2.548192 1.516688 7.571614 0.000000 4.794095 5.075715 5.082179 4.709274 1.113893 2.167813 2.805047 2.169809 3.377195 2.807441 2.169426 2.786640 4.199756 4.130543 0.000000 3.397880 3.390832 6.382181 5.066276 2.187201 1.107600 2.193411 3.503886 3.516296 3.980955 2.747141 4.163413 2.756557 5.080173 2.497868 0.000000 3.926404 2.823151 6.501026 5.338708 2.187875 1.108528 2.179715 2.820135 2.815363 3.373988 2.772706 4.245108 2.714750 5.252500 3.090330 1.782698 0.000000 2.403206 3.318164 7.657291 6.960221 2.840424 2.185592 1.105815 3.387519 2.186789 2.821388 4.248096 5.297671 2.136407 6.596430 2.617042 2.509873 3.090504 0.000000 5.777534 4.783451 5.581391 5.380580 2.178190 2.817394 3.406244 1.110681 2.839959 2.182548 2.798086 3.470082 4.560132 4.755882 3.084705 3.824477 2.641525 4.074042 0.000000 6.389425 5.984447 4.810304 5.208165 2.198640 3.509405 3.991005 1.107133 3.510607 2.180373 2.847006 2.811971 5.428613 4.271783 2.506454 4.355103 3.838269 4.208928 1.781984 0.000000 3.492803 3.347220 8.807655 8.408343 4.013380 3.517437 2.195781 3.517151 1.106799 2.188972 5.494811 6.447044 2.771129 7.882091 4.197714 4.360748 3.825366 2.509925 3.848932 4.347269 0.000000 3.965162 2.776056 8.040242 7.466132 3.415611 2.819221 2.178173 2.844453 1.107446 2.187943 4.626484 5.722218 2.711709 7.043244 4.058841 3.823879 2.625855 3.089702 2.676760 3.848495 1.782295 0.000000 5.645884 5.149924 7.321422 7.495178 3.523020 3.974129 3.509305 2.188067 2.180869 1.106953 4.766018 5.219362 4.688547 6.693899 3.819069 5.025303 4.192780 3.830737 2.500463 2.517300 2.523972 2.506765 0.000000 4.862814 5.074530 6.926986 7.025233 2.851896 3.396512 2.831420 2.180765 2.180991 1.109651 4.289897 4.730067 4.228076 6.241069 2.639064 4.227935 4.066872 2.651441 3.095245 2.489467 2.498324 3.099293 1.778144 0.000000 5.821596 5.587970 4.044280 2.641839 2.182811 2.705672 4.170752 3.532028 5.008534 4.743556 1.106816 2.165366 5.097635 2.685983 2.528110 2.450250 3.023908 4.388754 3.787092 3.867198 6.023424 5.238143 5.656805 4.974367 0.000000 6.248510 5.396322 4.082955 3.045815 2.184302 2.797248 4.242228 2.831515 4.601100 4.250117 1.108266 2.177485 5.187329 2.867825 3.089975 3.126882 2.575857 4.799049 2.587965 3.198346 5.703101 4.517106 4.925570 4.823735 1.769463 0.000000 7.726110 7.253088 2.546682 3.224202 2.944436 4.370255 5.458644 2.922429 5.440313 4.373849 2.210973 1.104981 6.784039 2.133421 3.272101 4.833635 4.564475 5.682875 3.113964 2.324233 6.416960 5.631462 4.804085 4.624401 3.098844 2.509444 0.000000 7.225420 7.272070 2.695063 3.112075 2.766530 4.185477 5.214628 3.380873 5.564306 4.591214 2.192986 1.109575 6.562383 2.126778 2.509056 4.346667 4.746633 5.125389 4.004298 2.928713 6.459155 6.034767 5.287166 4.482176 2.601330 3.099927 1.765187 0.000000 0.996908 2.386868 10.409547 9.146553 5.641255 4.246033 3.286969 6.262911 4.289619 5.661125 6.713906 8.088262 1.969723 9.150964 5.729793 4.093444 4.510879 3.390920 6.522558 7.277441 4.180895 4.545526 6.441842 5.793515 6.543240 6.928989 8.573812 8.122442 0.000000 10.319084 9.984847 0.996060 2.389654 5.828450 7.029576 8.369054 6.316938 8.707390 7.773112 4.507029 3.274628 9.538007 1.970290 5.934634 7.031530 7.196117 8.482087 6.444910 5.779842 9.713778 8.890265 8.282523 7.889175 4.611773 4.723605 3.488096 3.580632 11.106209 0.000000 C10H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:10,8,9,11,12,6,5,7,14,13,3,4,1,2/CRV:9.3,10.3,12.1,14.1/rA:30OO1OO1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s11;s1s2s7;s3s4s12;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4368556 0.2470061 0.2229552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6081 LenP2D= 20441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.48D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.334149515188 -690.458196948306 -0.124047433118 -690.537217931776 -0.079020983470 -689.789688815405 0.747529116372 -690.668517081775 -0.878828266370 -690.718977018732 -0.050459936957 -690.731636655611 -0.012659636879 -690.732065562509 -0.000428906898 -690.732077721671 -0.000012159162 -690.732080906950 -0.000003185279 -690.732529101759 -0.000448194809 -690.732529748954 -0.000000647196 -690.732529591640 0.000000157315 -690.732529911793 -0.000000320154 -690.732529949701 -0.000000037908 -690.732529950642 -0.000000000941 -690.732529950727 -0.000000000085 -690.732529950726 0.000000000002 -690.732529951 18 6.874375885917e+02 -3.402587845099e+03 1.130602646699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 1.20D+02 4.72D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 5.96D+01 2.47D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 1.45D-01 6.04D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 8.07D-05 9.95D-04. 47 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 6.33D-09 1.11D-05. 5 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 9.13D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 3.42D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.767 -5.951 112.449 -0.601 -2.382 93.862 187.813 -14.938 195.151 1.668 -11.855 189.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1315.800S 2018-03-21T00:26:44.000+01:00 -18.81280 -18.81115 -18.77097 -18.76573 -10.04170 -10.03435 -9.92156 -9.92122 -9.90927 -9.90145 -9.90131 -9.90098 -9.89880 -9.89640 -1.01891 -1.01506 -0.93902 -0.93456 -0.77206 -0.73212 -0.69318 -0.68058 -0.60960 -0.60171 -0.54954 -0.54363 -0.51511 -0.49989 -0.45698 -0.44482 -0.43156 -0.42352 -0.41469 -0.40834 -0.40628 -0.39290 -0.39234 -0.36478 -0.35893 -0.35189 -0.34282 -0.33517 -0.32515 -0.32148 -0.31363 -0.30674 -0.29561 -0.28271 -0.27916 -0.27615 -0.27228 -0.26574 -0.23687 -0.23068 -0.05452 -0.05167 0.03560 0.03768 0.07675 0.08094 0.09395 0.09985 0.10125 0.11498 0.12665 0.13267 0.13808 0.14292 0.14532 0.15329 0.15753 0.16518 0.17386 0.17996 0.18370 0.19409 0.19690 0.20255 0.20753 0.21626 0.22341 0.24415 0.24904 0.25860 0.26271 0.27219 0.28460 0.29337 0.30171 0.30518 0.32511 0.33321 0.34063 0.35041 0.35730 0.36446 0.37469 0.38474 0.39261 0.40099 0.41495 0.43717 0.45211 0.45977 0.47580 0.48017 0.48927 0.49761 0.50836 0.51429 0.52871 0.54859 0.57401 0.59655 0.60427 0.61689 0.66346 0.66529 0.68749 0.73044 0.74797 0.75285 0.76752 0.78841 0.80424 0.81387 0.82774 0.84611 0.86082 0.87376 0.89065 0.91979 0.93690 0.96309 0.97278 1.00860 1.01092 1.02605 1.03381 1.04555 1.06801 1.09451 1.12952 1.16503 1.17313 1.18191 1.19909 1.20641 1.21418 1.26174 1.37079 1.41280 1.43693 1.53176 1.56304 1.60898 1.68299 1.71041 22.37322 22.42695 22.51277 22.56853 22.61219 22.62141 22.66521 22.67119 22.68517 22.70007 41.44703 41.45002 41.52128 41.54151 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.414872 -0.235711 -0.418341 -0.229146 0.047533 -0.519874 -0.109606 -0.458213 -0.446576 -0.411506 -0.448667 -0.499482 0.124148 0.167770 0.191846 0.214600 0.228351 0.249096 0.197250 0.212675 0.212454 0.224129 0.206859 0.197520 0.232254 0.219125 0.263727 0.250213 0.375507 0.376936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.039365 -0.235711 -0.041406 -0.229146 0.239379 -0.076923 0.139491 -0.048288 -0.009993 -0.007127 0.002712 0.014459 0.124148 0.167770 0.00000 -1.82487140e-01 7.92781289e-01 -6.86376503e-01 1.44766525e+02 -5.95113946e+00 1.12448514e+02 -6.01069279e-01 -2.38154797e+00 9.38619230e+01 -13.7393 -9.2596 -0.0010 -0.0006 0.0005 2.6227 13.3415 14.3822 45.2313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0034 13.3601 44.9505 64.9432 74.1395 113.8628 151.9746 164.2804 200.6109 241.7026 280.4234 313.4061 316.0325 413.4998 443.7547 466.1661 491.1278 508.1509 529.2326 591.6464 612.5607 624.2137 643.5290 723.0677 756.7677 784.0633 827.2890 860.0053 868.3688 881.3793 906.1573 938.9516 958.4314 984.5547 1026.8273 1049.1726 1054.0309 1070.6644 1079.9385 1095.4689 1107.8963 1125.4454 1135.8576 1166.1821 1211.1003 1228.0592 1239.7264 1254.9757 1262.4717 1273.2991 1281.6716 1302.5740 1314.0840 1322.6165 1329.7913 1340.3415 1343.6981 1360.4804 1365.7289 1375.2948 1437.5441 1459.8444 1462.5738 1467.6872 1470.1992 1477.1781 1658.3840 1668.8642 2932.2270 2961.5276 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